3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid

C16H24O3 — CID 112501948

IUPAC3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C16H24O3/c1-6-11(10-15(17)18)12-7-8-14(19-5)13(9-12)16(2,3)4/h7-9,11H,6,10H2,1-5H3,(H,17,18)
InChIKeyKXCZETVEFWEYLE-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.96
Rot. Bonds5

About 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid

3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid (PubChem CID 112501948) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
PubChem CID112501948
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C16H24O3/c1-6-11(10-15(17)18)12-7-8-14(19-5)13(9-12)16(2,3)4/h7-9,11H,6,10H2,1-5H3,(H,17,18)
InChIKeyKXCZETVEFWEYLE-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methoxy-5-pentan-3-ylphenyl)-2-methylpropan-1-ol
CID 117379898
1-(3-tert-butyl-4-methoxyphenyl)propan-1-amine
CID 82048896
2-(2-methoxy-5-pentan-3-ylphenyl)propan-2-amine
CID 117343688
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
CID 57432823
3-(3-methyl-4-propan-2-yloxyphenyl)pentanoic acid
CID 112516192
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
CID 116930605
(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
CID 67429586
amino-(3-tert-butyl-4-methoxyphenyl)methanol
CID 116939595
(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid
CID 67430306
3-(2-methoxy-5-pentan-3-ylphenyl)propanoic acid
CID 117379450
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid?
The IUPAC name of 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid (CID 112501948) is 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid?
The canonical SMILES for 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid is CCC(CC(=O)O)c1ccc(OC)c(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid?
The InChIKey is KXCZETVEFWEYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-6-11(10-15(17)18)12-7-8-14(19-5)13(9-12)16(2,3)4/h7-9,11H,6,10H2,1-5H3,(H,17,18).
What are the key properties of 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid?
3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid has a molecular weight of 264.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid is sourced from PubChem (CID 112501948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).